(3S)-3-[[(2S)-5-azanyl-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2S)-2-azanyl-3-methyl-butanoyl]amino]-3-sulfanyl-propanoyl]amino]-3-sulfanyl-propanoyl]amino]-5-[bis(azanyl)methylideneamino]pentanoyl]pyrrolidin-2-yl]carbonylamino]-3-methyl-butanoyl]amino]-5-oxidanylidene-pentanoyl]amino]-4-[[(2R)-1-[[(2R)-1-[[(2S)-1,3-bis(oxidanyl)-1-oxidanylidene-propan-2-yl]amino]-1-oxidanylidene-3-sulfanyl-propan-2-yl]amino]-1-oxidanylidene-3-sulfanyl-propan-2-yl]amino]-4-oxidanylidene-butanoic acid

Systemtic Name: (3S)-3-[[(2S)-5-azanyl-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2S)-2-azanyl-3-methyl-butanoyl]amino]-3-sulfanyl-propanoyl]amino]-3-sulfanyl-propanoyl]amino]-5-[bis(azanyl)methylideneamino]pentanoyl]pyrrolidin-2-yl]carbonylamino]-3-methyl-butanoyl]amino]-5-oxidanylidene-pentanoyl]amino]-4-[[(2R)-1-[[(2R)-1-[[(2S)-1,3-bis(oxidanyl)-1-oxidanylidene-propan-2-yl]amino]-1-oxidanylidene-3-sulfanyl-propan-2-yl]amino]-1-oxidanylidene-3-sulfanyl-propan-2-yl]amino]-4-oxidanylidene-butanoic acid Openeye Name: (3S)-3-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2S)-2-amino-3-methyl-butanoyl]amino]-3-sulfanyl-propanoyl]amino]-3-sulfanyl-propanoyl]amino]-5-guanidino-pentanoyl]pyrrolidine-2-carbonyl]amino]-3-methyl-butanoyl]amino]-5-oxo-pentanoyl]amino]-4-[[(1R)-2-[[(1R)-2-[[(1S)-2-hydroxy-1-(hydroxymethyl)-2-oxo-ethyl]amino]-2-oxo-1-(sulfanylmethyl)ethyl]amino]-2-oxo-1-(sulfanylmethyl)ethyl]amino]-4-oxo-butanoic acid CAS Name: (3S)-3-[[(2S)-5-amino-2-[[(2S)-2-[[[(2S)-1-[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2S)-2-amino-3-methyl-1-oxobutyl]amino]-3-mercapto-1-oxopropyl]amino]-3-mercapto-1-oxopropyl]amino]-5-(diaminomethylideneamino)-1-oxopentyl]-2-pyrrolidinyl]-oxomethyl]amino]-3-methyl-1-oxobutyl]amino]-1,5-dioxopentyl]amino]-4-[[(2R)-1-[[(2R)-1-[[(2S)-1,3-dihydroxy-1-oxopropan-2-yl]amino]-3-mercapto-1-oxopropan-2-yl]amino]-3-mercapto-1-oxopropan-2-yl]amino]-4-oxobutanoic acid IUPAC Name: (3S)-3-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-5-oxopentanoyl]amino]-4-[[(2R)-1-[[(2R)-1-[[(2S)-1,3-dihydroxy-1-oxopropan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-4-oxobutanoic acid Traditional Name: (3S)-3-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2S)-2-amino-3-methyl-butanoyl]amino]-3-mercapto-propanoyl]amino]-3-mercapto-propanoyl]amino]-5-guanidino-pentanoyl]prolyl]amino]-3-methyl-butanoyl]amino]-5-keto-pentanoyl]amino]-4-[[(1R)-2-[[(1R)-2-[[(1S)-2-hydroxy-2-keto-1-methylol-ethyl]amino]-2-keto-1-(mercaptomethyl)ethyl]amino]-2-keto-1-(mercaptomethyl)ethyl]amino]-4-keto-butyric acid Formula: C45H77N15O16S4 MolecularWeight: 1212.44378

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)C(C(=O)NC(CS)C(=O)NC(CS)C(=O)NC(CCCN=C(N)N)C(=O)N1CCCC1C(=O)NC(C(C)C)C(=O)NC(CCC(=O)N)C(=O)NC(CC(=O)O)C(=O)NC(CS)C(=O)NC(CS)C(=O)NC(CO)C(=O)O)N

Isomeric SMILES

CC(C)[C@@H](C(=O)N[C@@H](CS)C(=O)N[C@@H](CS)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CS)C(=O)N[C@@H](CS)C(=O)N[C@@H](CO)C(=O)O)N

InChI

InChI=1S/C45H77N15O16S4/c1-19(2)32(47)41(72)58-28(18-80)39(70)56-25(15-77)36(67)52-22(7-5-11-50-45(48)49)43(74)60-12-6-8-29(60)40(71)59-33(20(3)4)42(73)51-21(9-10-30(46)62)34(65)53-23(13-31(63)64)35(66)55-27(17-79)38(69)57-26(16-78)37(68)54-24(14-61)44(75)76/h19-29,32-33,61,77-80H,5-18,47H2,1-4H3,(H2,46,62)(H,51,73)(H,52,67)(H,53,65)(H,54,68)(H,55,66)(H,56,70)(H,57,69)(H,58,72)(H,59,71)(H,63,64)(H,75,76)(H4,48,49,50)/t21-,22-,23-,24-,25-,26-,27-,28-,29-,32-,33-/m0/s1